DIBENZOYL-P-QUINONE DIOXIME
General Information
| Mainterm | DIBENZOYL-P-QUINONE DIOXIME |
| CAS Reg.No.(or other ID) | 120-52-5 |
| Regnum |
177.2600 |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 67122 |
| IUPAC Name | [(4-benzoyloxyiminocyclohexa-2,5-dien-1-ylidene)amino] benzoate |
| InChI | InChI=1S/C20H14N2O4/c23-19(15-7-3-1-4-8-15)25-21-17-11-13-18(14-12-17)22-26-20(24)16-9-5-2-6-10-16/h1-14H |
| InChI Key | WMVSVUVZSYRWIY-UHFFFAOYSA-N |
| Canonical SMILES | C1=CC=C(C=C1)C(=O)ON=C2C=CC(=NOC(=O)C3=CC=CC=C3)C=C2 |
| Molecular Formula | C20H14N2O4 |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 346.342 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 6 |
| Rotatable Bond Count | 6 |
| Complexity | 564.0 |
| CACTVS Substructure Key Fingerprint | A A A D c c B 7 O A A A A A A A A A A A A A A A A A A A A A A A A A A w Y I A A A A A A A A A B Q A A A H g A E A A A A D A i B m A A w C I A Q A A C o A y D y C A A C A A A k A A A I i A E Q C N g I J j K A F R C A M Q A k w A E I i Y e I y C C O A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A = = |
| Topological Polar Surface Area | 77.3 |
| Monoisotopic Mass | 346.095 |
| Exact Mass | 346.095 |
| XLogP3 | None |
| XLogP3-AA | 4.1 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 26 |
| Defined Atom Stereocenter Count | 0 |
| Undefined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| Isotope Atom Count | 0 |
| Covalently-Bonded Unit Count | 1 |
From Pubchem
ADMET Predicted Profile --- Classification
| Model | Result | Probability |
|---|---|---|
| Absorption | ||
| Blood-Brain Barrier | BBB+ | 0.9337 |
| Human Intestinal Absorption | HIA+ | 0.9805 |
| Caco-2 Permeability | Caco2+ | 0.5630 |
| P-glycoprotein Substrate | Non-substrate | 0.7437 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.7223 |
| Non-inhibitor | 0.7609 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8830 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.6388 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.6648 |
| CYP450 2D6 Substrate | Non-substrate | 0.8612 |
| CYP450 3A4 Substrate | Non-substrate | 0.6421 |
| CYP450 1A2 Inhibitor | Inhibitor | 0.5880 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.7186 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9472 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.6407 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9079 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.7020 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9763 |
| Non-inhibitor | 0.9497 | |
| AMES Toxicity | AMES toxic | 0.9107 |
| Carcinogens | Carcinogens | 0.5372 |
| Fish Toxicity | High FHMT | 0.9902 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9399 |
| Honey Bee Toxicity | Low HBT | 0.5115 |
| Biodegradation | Not ready biodegradable | 0.7807 |
| Acute Oral Toxicity | III | 0.6494 |
| Carcinogenicity (Three-class) | Non-required | 0.4823 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -4.0256 | LogS |
| Caco-2 Permeability | 0.8608 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 2.1330 | LD50, mol/kg |
| Fish Toxicity | -0.3471 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 1.1590 | pIGC50, ug/L |
From admetSAR